cobalt(2+);2-[[1,5-dimethyl-2-phenyl-3-(2-sulfidophenyl)iminopyrazol-4-yl]iminomethyl]benzenethiolate

C24H20CoN4S2 — CID 10961957

IUPACcobalt(2+);2-[[1,5-dimethyl-2-phenyl-3-(2-sulfidophenyl)iminopyrazol-4-yl]iminomethyl]benzenethiolate
SMILESCc1c(/N=C/c2ccccc2[S-])/c(=N/c2ccccc2[S-])n(-c2ccccc2)n1C.[Co+2]
InChIInChI=1S/C24H22N4S2.Co/c1-17-23(25-16-18-10-6-8-14-21(18)29)24(26-20-13-7-9-15-22(20)30)28(27(17)2)19-11-4-3-5-12-19;/h3-16,29-30H,1-2H3;/q;+2/p-2/b25-16+,26-24-;
InChIKeyGAVUPRUQPRPAAY-VRVPAKNJSA-L
MW487.52 g/mol
LogP4.92
Rot. Bonds4

About cobalt(2+);2-[[1,5-dimethyl-2-phenyl-3-(2-sulfidophenyl)iminopyrazol-4-yl]iminomethyl]benzenethiolate

cobalt(2+);2-[[1,5-dimethyl-2-phenyl-3-(2-sulfidophenyl)iminopyrazol-4-yl]iminomethyl]benzenethiolate (PubChem CID 10961957) has the molecular formula C24H20CoN4S2 and a molecular weight of 487.52 g/mol. Its IUPAC name is cobalt(2+);2-[[1,5-dimethyl-2-phenyl-3-(2-sulfidophenyl)iminopyrazol-4-yl]iminomethyl]benzenethiolate.

Molecular Properties

Compound Namecobalt(2+);2-[[1,5-dimethyl-2-phenyl-3-(2-sulfidophenyl)iminopyrazol-4-yl]iminomethyl]benzenethiolate
PubChem CID10961957
Molecular FormulaC24H20CoN4S2
Molecular Weight487.52 g/mol
Exact Mass487.05
IUPAC Namecobalt(2+);2-[[1,5-dimethyl-2-phenyl-3-(2-sulfidophenyl)iminopyrazol-4-yl]iminomethyl]benzenethiolate
SMILESCc1c(/N=C/c2ccccc2[S-])/c(=N/c2ccccc2[S-])n(-c2ccccc2)n1C.[Co+2]
InChIInChI=1S/C24H22N4S2.Co/c1-17-23(25-16-18-10-6-8-14-21(18)29)24(26-20-13-7-9-15-22(20)30)28(27(17)2)19-11-4-3-5-12-19;/h3-16,29-30H,1-2H3;/q;+2/p-2/b25-16+,26-24-;
InChIKeyGAVUPRUQPRPAAY-VRVPAKNJSA-L
XLogP4.92
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
(2S)-2-[[4-[(2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]propanoic acid
CID 136798533
zinc 5-[[1,5-dimethyl-3-(2-oxidophenyl)imino-2-phenylpyrazol-4-yl]iminomethyl]-2-nitrophenolate
CID 24757096
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
CID 690763
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562
2-[[4-[[(Z)-4-hydroxypent-3-en-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]phenol;zinc
CID 135450838
[(Z)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]thiourea
CID 102236135
4-(1,2-dihydroacenaphthylen-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1099344
4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3526394
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate
CID 139070005
copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)
CID 139200657

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);2-[[1,5-dimethyl-2-phenyl-3-(2-sulfidophenyl)iminopyrazol-4-yl]iminomethyl]benzenethiolate?
The IUPAC name of cobalt(2+);2-[[1,5-dimethyl-2-phenyl-3-(2-sulfidophenyl)iminopyrazol-4-yl]iminomethyl]benzenethiolate (CID 10961957) is cobalt(2+);2-[[1,5-dimethyl-2-phenyl-3-(2-sulfidophenyl)iminopyrazol-4-yl]iminomethyl]benzenethiolate.
What is the SMILES notation for cobalt(2+);2-[[1,5-dimethyl-2-phenyl-3-(2-sulfidophenyl)iminopyrazol-4-yl]iminomethyl]benzenethiolate?
The canonical SMILES for cobalt(2+);2-[[1,5-dimethyl-2-phenyl-3-(2-sulfidophenyl)iminopyrazol-4-yl]iminomethyl]benzenethiolate is Cc1c(/N=C/c2ccccc2[S-])/c(=N/c2ccccc2[S-])n(-c2ccccc2)n1C.[Co+2].
What is the InChIKey of cobalt(2+);2-[[1,5-dimethyl-2-phenyl-3-(2-sulfidophenyl)iminopyrazol-4-yl]iminomethyl]benzenethiolate?
The InChIKey is GAVUPRUQPRPAAY-VRVPAKNJSA-L. The full InChI is InChI=1S/C24H22N4S2.Co/c1-17-23(25-16-18-10-6-8-14-21(18)29)24(26-20-13-7-9-15-22(20)30)28(27(17)2)19-11-4-3-5-12-19;/h3-16,29-30H,1-2H3;/q;+2/p-2/b25-16+,26-24-;.
What are the key properties of cobalt(2+);2-[[1,5-dimethyl-2-phenyl-3-(2-sulfidophenyl)iminopyrazol-4-yl]iminomethyl]benzenethiolate?
cobalt(2+);2-[[1,5-dimethyl-2-phenyl-3-(2-sulfidophenyl)iminopyrazol-4-yl]iminomethyl]benzenethiolate has a molecular weight of 487.52 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);2-[[1,5-dimethyl-2-phenyl-3-(2-sulfidophenyl)iminopyrazol-4-yl]iminomethyl]benzenethiolate is sourced from PubChem (CID 10961957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).